1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C23H22ClFN6S — CID 5199503

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H22ClFN6S/c1-15-22(16(2)31(28-15)14-18-5-9-20(25)10-6-18)27-23(32)26-21-11-12-30(29-21)13-17-3-7-19(24)8-4-17/h3-12H,13-14H2,1-2H3,(H2,26,27,29,32)
InChIKeyFGJWMAFKUDMAAG-UHFFFAOYSA-N
MW468.99 g/mol
LogP5.39
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 5199503) has the molecular formula C23H22ClFN6S and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID5199503
Molecular FormulaC23H22ClFN6S
Molecular Weight468.99 g/mol
Exact Mass468.13
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H22ClFN6S/c1-15-22(16(2)31(28-15)14-18-5-9-20(25)10-6-18)27-23(32)26-21-11-12-30(29-21)13-17-3-7-19(24)8-4-17/h3-12H,13-14H2,1-2H3,(H2,26,27,29,32)
InChIKeyFGJWMAFKUDMAAG-UHFFFAOYSA-N
XLogP5.39
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 5199503) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is FGJWMAFKUDMAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6S/c1-15-22(16(2)31(28-15)14-18-5-9-20(25)10-6-18)27-23(32)26-21-11-12-30(29-21)13-17-3-7-19(24)8-4-17/h3-12H,13-14H2,1-2H3,(H2,26,27,29,32).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 468.99 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 5199503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).